Anisotropic Ti ionic diffusion giving the anisotropic photo-reactivity in rutile TiO<sub>2</sub>: A Diffusion Monte Carlo Study
ORAL
Abstract
Self-diffusion of Ti interstitials is essential for TiO2 photo-catalysts, because it works for maintaining the surface stoichometry and keeping the photo-reactivity. We revisited ab initio evaluations of the barrier energies along the possible diffusion paths of Ti interstitials in rutile TiO2 bulk using diffusion Monte Carlo method. Our calculation predicted that Ti interstitials diffuse faster in parallel to c-axis, reasonably explaining why rutile TiO2 has a superior photo-activity on (001) surface to (110). Our prediction does not support the previous GGA-DFT works, and this discrepancy can be explained by the poor cancellation of the self-interactions in GGA-DFT.
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Presenters
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Tom Ichibha
Materials Science and Technology division, Oak Ridge National Laboratory, Physical Sciences Directorate, Oakridge National Laboratory, Japan Adv Inst of Sci and Tech
Authors
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Tom Ichibha
Materials Science and Technology division, Oak Ridge National Laboratory, Physical Sciences Directorate, Oakridge National Laboratory, Japan Adv Inst of Sci and Tech
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Anouar Benali
Computational Science Division, Argonne National Laboratory, Argonne Natl Lab
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Kenta Hongo
Research Center for Advanced Computing Infrastructure, JAIST, Japan Adv Inst of Sci and Tech
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Ryo Maezono
School of Information Science, JAIST, JAIST (Japan Advanced Institute of Science and Technology), Japan Adv Inst of Sci and Tech